3-[[4-[1-oxo-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[4-(trifluoromethyl)phenyl]hexan-3-yl]benzoyl]amino]propanoic acid

C32H30F6N2O4 — CID 46870238

IUPAC3-[[4-[1-oxo-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[4-(trifluoromethyl)phenyl]hexan-3-yl]benzoyl]amino]propanoic acid
SMILESCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(C(=O)N1Cc2ccc(C(F)(F)F)cc2C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H30F6N2O4/c1-2-3-26(19-4-6-21(7-5-19)29(43)39-15-14-27(41)42)28(20-8-11-24(12-9-20)31(33,34)35)30(44)40-17-22-10-13-25(32(36,37)38)16-23(22)18-40/h4-13,16,26,28H,2-3,14-15,17-18H2,1H3,(H,39,43)(H,41,42)
InChIKeyZGDYRSCSLUUZJP-UHFFFAOYSA-N
MW620.59 g/mol
LogP7.14
Rot. Bonds10

About 3-[[4-[1-oxo-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[4-(trifluoromethyl)phenyl]hexan-3-yl]benzoyl]amino]propanoic acid

3-[[4-[1-oxo-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[4-(trifluoromethyl)phenyl]hexan-3-yl]benzoyl]amino]propanoic acid (PubChem CID 46870238) has the molecular formula C32H30F6N2O4 and a molecular weight of 620.59 g/mol. Its IUPAC name is 3-[[4-[1-oxo-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[4-(trifluoromethyl)phenyl]hexan-3-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-oxo-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[4-(trifluoromethyl)phenyl]hexan-3-yl]benzoyl]amino]propanoic acid
PubChem CID46870238
Molecular FormulaC32H30F6N2O4
Molecular Weight620.59 g/mol
Exact Mass620.21
IUPAC Name3-[[4-[1-oxo-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[4-(trifluoromethyl)phenyl]hexan-3-yl]benzoyl]amino]propanoic acid
SMILESCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(C(=O)N1Cc2ccc(C(F)(F)F)cc2C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H30F6N2O4/c1-2-3-26(19-4-6-21(7-5-19)29(43)39-15-14-27(41)42)28(20-8-11-24(12-9-20)31(33,34)35)30(44)40-17-22-10-13-25(32(36,37)38)16-23(22)18-40/h4-13,16,26,28H,2-3,14-15,17-18H2,1H3,(H,39,43)(H,41,42)
InChIKeyZGDYRSCSLUUZJP-UHFFFAOYSA-N
XLogP7.14
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.59
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-[2-(4-chlorophenyl)-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid
CID 46870325
3-[[4-[1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid
CID 46870966
3-[[4-[2-(4-chlorophenyl)-1-oxo-1-(5-pyridin-4-yl-1,3-dihydroisoindol-2-yl)hexan-3-yl]benzoyl]amino]propanoic acid
CID 46870876
3-[[4-[1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid
CID 46871385
3-[[4-[2-(4-chlorophenyl)-1-(4-methoxy-1,3-dihydroisoindol-2-yl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid
CID 46871137
3-[[4-[1-hydroxy-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid
CID 11692223
3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[3-cyano-5-[4-(trifluoromethyl)phenyl]phenoxy]pentan-2-yl]benzoyl]amino]propanoic acid
CID 46864300
3,4-dimethyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]benzamide
CID 108543008
3-[[4-[(3R)-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-[4-(2,4,6-trimethylphenyl)anilino]hexan-3-yl]benzoyl]amino]propanoic acid;propane
CID 145417716
3-[[4-[(2S,3R)-1-[(2,4,6-trifluoroanilino)methoxy]-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzoyl]amino]propanoic acid
CID 145417697
3-[[4-[2-(4-chlorophenyl)-1-[4-(trifluoromethoxy)phenoxy]hexan-3-yl]benzoyl]amino]propanoic acid
CID 46897217
butyl 3-[[4-[1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoate
CID 131740258

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-oxo-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[4-(trifluoromethyl)phenyl]hexan-3-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-oxo-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[4-(trifluoromethyl)phenyl]hexan-3-yl]benzoyl]amino]propanoic acid (CID 46870238) is 3-[[4-[1-oxo-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[4-(trifluoromethyl)phenyl]hexan-3-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-oxo-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[4-(trifluoromethyl)phenyl]hexan-3-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-oxo-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[4-(trifluoromethyl)phenyl]hexan-3-yl]benzoyl]amino]propanoic acid is CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(C(=O)N1Cc2ccc(C(F)(F)F)cc2C1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[[4-[1-oxo-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[4-(trifluoromethyl)phenyl]hexan-3-yl]benzoyl]amino]propanoic acid?
The InChIKey is ZGDYRSCSLUUZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F6N2O4/c1-2-3-26(19-4-6-21(7-5-19)29(43)39-15-14-27(41)42)28(20-8-11-24(12-9-20)31(33,34)35)30(44)40-17-22-10-13-25(32(36,37)38)16-23(22)18-40/h4-13,16,26,28H,2-3,14-15,17-18H2,1H3,(H,39,43)(H,41,42).
What are the key properties of 3-[[4-[1-oxo-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[4-(trifluoromethyl)phenyl]hexan-3-yl]benzoyl]amino]propanoic acid?
3-[[4-[1-oxo-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[4-(trifluoromethyl)phenyl]hexan-3-yl]benzoyl]amino]propanoic acid has a molecular weight of 620.59 g/mol, XLogP of 7.14, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-oxo-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[4-(trifluoromethyl)phenyl]hexan-3-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 46870238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).